N-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-oxo-3H-1,3-benzoxazol-6-yl)butanediamide

C20H21N5O5 — CID 91238810

IUPACN-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-oxo-3H-1,3-benzoxazol-6-yl)butanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)N(CCO)c2ccc3[nH]c(=O)oc3c2)cc1
InChIInChI=1S/C20H21N5O5/c21-19(22)12-1-3-13(4-2-12)23-17(27)7-8-18(28)25(9-10-26)14-5-6-15-16(11-14)30-20(29)24-15/h1-6,11,26H,7-10H2,(H3,21,22)(H,23,27)(H,24,29)
InChIKeyLMRNZUCHQKOEFB-UHFFFAOYSA-N
MW411.42 g/mol
LogP1.15
Rot. Bonds8

About N-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-oxo-3H-1,3-benzoxazol-6-yl)butanediamide

N-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-oxo-3H-1,3-benzoxazol-6-yl)butanediamide (PubChem CID 91238810) has the molecular formula C20H21N5O5 and a molecular weight of 411.42 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-oxo-3H-1,3-benzoxazol-6-yl)butanediamide.

Molecular Properties

Compound NameN-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-oxo-3H-1,3-benzoxazol-6-yl)butanediamide
PubChem CID91238810
Molecular FormulaC20H21N5O5
Molecular Weight411.42 g/mol
Exact Mass411.15
IUPAC NameN-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-oxo-3H-1,3-benzoxazol-6-yl)butanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)N(CCO)c2ccc3[nH]c(=O)oc3c2)cc1
InChIInChI=1S/C20H21N5O5/c21-19(22)12-1-3-13(4-2-12)23-17(27)7-8-18(28)25(9-10-26)14-5-6-15-16(11-14)30-20(29)24-15/h1-6,11,26H,7-10H2,(H3,21,22)(H,23,27)(H,24,29)
InChIKeyLMRNZUCHQKOEFB-UHFFFAOYSA-N
XLogP1.15
TPSA165.51 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 51.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-carbamimidoylphenyl)-N'-[4-[(2-cyclopropylacetyl)amino]phenyl]-N'-(2-hydroxyethyl)butanediamide
CID 70224818
N-(4-carbamimidoylphenyl)-N'-(3,3-dimethyl-2,2-dioxo-1H-2,1-benzothiazol-5-yl)-N'-(2-hydroxyethyl)butanediamide
CID 90685408
N-(4-carbamimidoylphenyl)-N'-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-N'-(2-hydroxyethyl)butanediamide
CID 90725074
N-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-propan-2-yloxyphenyl)butanediamide
CID 90828737
N,N'-bis(4-carbamimidoylphenyl)dodecanediamide
CID 46883527
N-(4-ethylphenyl)-4-oxo-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanamide
CID 110344752
N-(4-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-(3,4,5-trifluorophenyl)butanediamide
CID 91348656
2-hydroxy-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 83820376
N,N'-bis(4-carbamimidoylphenyl)pentanediamide;dihydrochloride
CID 15954191
methyl 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoate
CID 110662078
N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-sulfanylacetamide
CID 115166967
5-(4-fluorophenyl)-5-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)pentanamide
CID 110616402

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-oxo-3H-1,3-benzoxazol-6-yl)butanediamide?
The IUPAC name of N-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-oxo-3H-1,3-benzoxazol-6-yl)butanediamide (CID 91238810) is N-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-oxo-3H-1,3-benzoxazol-6-yl)butanediamide.
What is the SMILES notation for N-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-oxo-3H-1,3-benzoxazol-6-yl)butanediamide?
The canonical SMILES for N-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-oxo-3H-1,3-benzoxazol-6-yl)butanediamide is [H]/N=C(\N)c1ccc(NC(=O)CCC(=O)N(CCO)c2ccc3[nH]c(=O)oc3c2)cc1.
What is the InChIKey of N-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-oxo-3H-1,3-benzoxazol-6-yl)butanediamide?
The InChIKey is LMRNZUCHQKOEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5/c21-19(22)12-1-3-13(4-2-12)23-17(27)7-8-18(28)25(9-10-26)14-5-6-15-16(11-14)30-20(29)24-15/h1-6,11,26H,7-10H2,(H3,21,22)(H,23,27)(H,24,29).
What are the key properties of N-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-oxo-3H-1,3-benzoxazol-6-yl)butanediamide?
N-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-oxo-3H-1,3-benzoxazol-6-yl)butanediamide has a molecular weight of 411.42 g/mol, XLogP of 1.15, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-oxo-3H-1,3-benzoxazol-6-yl)butanediamide is sourced from PubChem (CID 91238810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).